N-(4-methylcyclohexyl)-1H-imidazole-1-carboxamide

• ChemBase ID: 280943
• Molecular Formular: C11H17N3O
• Molecular Mass: 207.27218
• Monoisotopic Mass: 207.13716218
• SMILES: n1(C(=O)NC2CCC(CC2)C)cncc1
• Canonical SMILES: CC1CCC(CC1)NC(=O)n1cncc1
• InChI: InChI=1S/C11H17N3O/c1-9-2-4-10(5-3-9)13-11(15)14-7-6-12-8-14/h6-10H,2-5H2,1H3,(H,13,15)
• InChIKey: TVODXQSDXHVHAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methylcyclohexyl)-1H-imidazole-1-carboxamide
• IUPAC Traditional name: N-(4-methylcyclohexyl)imidazole-1-carboxamide
• Synonyms: N-(4-methylcyclohexyl)-1H-imidazole-1-carboxamide

Database IDs

• MDL Number: MFCD11099681
• PubChem SID: 180666474
• PubChem CID: 39871169

CALCULATED PROPERTIES

• Acid pKa: 15.425589
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1504272
• LogD (pH = 7.4): 1.1509978
• Log P: 1.151005
• Molar Refractivity: 57.4193 cm^3
• Polarizability: 22.334871 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.007

Product Information

• Purity: 95%